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| SMILES: | O=C(Nc1ccccc1C)CC([NH2+]CCC[NH3+])C(=O)[O-] |
| InChI: | InChI=1/C14H21N3O3/c1-10-5-2-3-6-11(10)17-13(18)9-12(14(19)20)16-8-4-7-15/h2-3,5-6,12,16H,4,7-9,15H2,1H3,(H,17,18)(H,19,20)/p+1/t12-/m0/s1 |
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Potential Energy Epot(MMFF94)=28.3234 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 280.348 g/mol | logS: -1.49694 | SlogP: -2.36248 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0271413 | Sterimol/B1: 2.89429 | Sterimol/B2: 2.91689 | Sterimol/B3: 4.65485 | |||
| Sterimol/B4: 6.64794 | Sterimol/L: 16.6117 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 555.347 | Positive charged surface: 381.539 | Negative charged surface: 173.808 | Volume: 278.875 | |||
| Hydrophobic surface: 359.807 | Hydrophilic surface: 195.54 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 2 | Basic groups: 2 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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